N-(3,4-dimethylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-amine

• ChemBase编号: 666766
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: N1(C(=O)c2cc(n3cnnc3)ccc2)CC(Nc2cc(c(cc2)C)C)CCC1
• Canonical SMILES: O=C(c1cccc(c1)n1cnnc1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C22H25N5O/c1-16-8-9-19(11-17(16)2)25-20-6-4-10-26(13-20)22(28)18-5-3-7-21(12-18)27-14-23-24-15-27/h3,5,7-9,11-12,14-15,20,25H,4,6,10,13H2,1-2H3
• InChIKey: IOTGCEAWHXMKBI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[3-(1,2,4-triazol-4-yl)benzoyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[3-(4H-1,2,4-triazol-4-yl)benzoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.6911457
• LogD (pH = 7.4): 2.838611
• Log P: 2.8408575
• 摩尔折射率: 124.6708 cm^3
• 极化性: 42.110283 Å^3
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.15
• LOG S: -3.77
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4